1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C28H31ClF3N3O5S — CID 156782046

IUPAC1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CCC(O)(C(F)(F)F)CC2)n1)C1(Oc2cc(Cl)ccc2C2CC3(CCC3)C2)CC1
InChIInChI=1S/C28H31ClF3N3O5S/c29-19-5-6-20(18-16-25(17-18)7-2-8-25)21(15-19)40-26(9-10-26)24(36)34-41(38,39)23-4-1-3-22(33-23)35-13-11-27(37,12-14-35)28(30,31)32/h1,3-6,15,18,37H,2,7-14,16-17H2,(H,34,36)
InChIKeyFEIOUSVHUXIOJC-UHFFFAOYSA-N
MW614.09 g/mol
LogP5.09
Rot. Bonds7

About 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156782046) has the molecular formula C28H31ClF3N3O5S and a molecular weight of 614.09 g/mol. Its IUPAC name is 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
PubChem CID156782046
Molecular FormulaC28H31ClF3N3O5S
Molecular Weight614.09 g/mol
Exact Mass613.16
IUPAC Name1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CCC(O)(C(F)(F)F)CC2)n1)C1(Oc2cc(Cl)ccc2C2CC3(CCC3)C2)CC1
InChIInChI=1S/C28H31ClF3N3O5S/c29-19-5-6-20(18-16-25(17-18)7-2-8-25)21(15-19)40-26(9-10-26)24(36)34-41(38,39)23-4-1-3-22(33-23)35-13-11-27(37,12-14-35)28(30,31)32/h1,3-6,15,18,37H,2,7-14,16-17H2,(H,34,36)
InChIKeyFEIOUSVHUXIOJC-UHFFFAOYSA-N
XLogP5.09
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.09
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156782046) is 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is O=C(NS(=O)(=O)c1cccc(N2CCC(O)(C(F)(F)F)CC2)n1)C1(Oc2cc(Cl)ccc2C2CC3(CCC3)C2)CC1.
What is the InChIKey of 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is FEIOUSVHUXIOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N3O5S/c29-19-5-6-20(18-16-25(17-18)7-2-8-25)21(15-19)40-26(9-10-26)24(36)34-41(38,39)23-4-1-3-22(33-23)35-13-11-27(37,12-14-35)28(30,31)32/h1,3-6,15,18,37H,2,7-14,16-17H2,(H,34,36).
What are the key properties of 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 614.09 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156782046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).